QCM

Givinostat

Created:	2019-10-15
Last modified:	2020-06-05

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1 entries where QCM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	17

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Chemical Component Summary
Name	Givinostat
Synonyms	{6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate
Systematic Name (OpenEye OEToolkits)	[6-(diethylaminomethyl)naphthalen-2-yl]methyl ~{N}-[4-(oxidanylcarbamoyl)phenyl]carbamate
Formula	C₂₄ H₂₇ N₃ O₄
Molecular Weight	421.489
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c3ccc(NC(OCc1ccc2c(c1)ccc(c2)CN(CC)CC)=O)cc3)(NO)=O
SMILES	CACTVS	3.385	CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO
Canonical SMILES	CACTVS	3.385	CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO
InChI	InChI	1.03	InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
InChIKey	InChI	1.03	YALNUENQHAQXEA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12645
Name	Givinostat
Groups	investigational
Description	Givinostat has been used in trials studying the treatment of Polycythemia Vera, Juvenile Idiopathic Arthritis, Duchenne Muscular Dystrophy (DMD), Chronic Myeloproliferative Neoplasms, and Polyarticular Course Juvenile Idiopathic Arthritis.
Synonyms	Givinostat
Categories	Acids, Acyclic Antineoplastic Agents Histone Deacetylase Inhibitors Potential QTc-Prolonging Agents QTc Prolonging Agents
CAS number	497833-27-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Histone deacetylase	MAQTQGTRRKVCYYYDGDVGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRK...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682